K5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | BR1 | sing | 1.89Å | 2.00Å | |
| C12 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C08 | O07 | sing | 1.36Å | 1.49Å | |
| O07 | C06 | sing | 1.43Å | 1.48Å | |
| C06 | C05 | sing | 1.51Å | 1.61Å | |
| C05 | O15 | doub | 1.21Å | 1.20Å | |
| C05 | N04 | sing | 1.35Å | 1.48Å | |
| N04 | C03 | sing | 1.47Å | 1.49Å | |
| C16 | C03 | sing | 1.55Å | 1.50Å | |
| C16 | C17 | sing | 1.54Å | 1.55Å | |
| C03 | C02 | sing | 1.55Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.40Å | |
| C17 | C18 | sing | 1.54Å | 1.42Å | |
| C02 | C18 | sing | 1.54Å | 1.53Å | |
| C02 | O01 | sing | 1.43Å | 1.38Å | |
| C19 | C18 | sing | 1.53Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 121.7° | 120.1° |
| C10 | C11 | C12 | 118.2° | 120.1° |
| C11 | C10 | H1 | 119.2° | 119.9° |
| C10 | C11 | H8 | 120.9° | 119.9° |
| C10 | C09 | C08 | 124.8° | 119.9° |
| C09 | C10 | H1 | 119.1° | 119.9° |
| C10 | C09 | H7 | 117.6° | 120.1° |
| C11 | C12 | BR1 | 114.0° | 120.0° |
| C11 | C12 | C14 | 119.0° | 120.1° |
| C12 | C11 | H8 | 120.9° | 120.0° |
| C09 | C08 | C14 | 112.0° | 119.9° |
| C09 | C08 | O07 | 117.2° | 120.0° |
| C08 | C09 | H7 | 117.6° | 120.0° |
| BR1 | C12 | C14 | 127.0° | 120.0° |
| C12 | C14 | C08 | 124.2° | 119.9° |
| C12 | C14 | H9 | 117.9° | 120.1° |
| C14 | C08 | O07 | 130.6° | 120.1° |
| C08 | C14 | H9 | 117.9° | 120.0° |
| C08 | O07 | C06 | 126.2° | 117.0° |
| O07 | C06 | C05 | 127.0° | 109.4° |
| O07 | C06 | H5 | 104.9° | 109.5° |
| O07 | C06 | H6 | 104.9° | 109.5° |
| C06 | C05 | O15 | 126.2° | 120.0° |
| C06 | C05 | N04 | 118.8° | 120.0° |
| C05 | C06 | H5 | 104.9° | 109.5° |
| C05 | C06 | H6 | 104.9° | 109.4° |
| O15 | C05 | N04 | 114.8° | 120.0° |
| C05 | N04 | C03 | 136.7° | 120.0° |
| C05 | N04 | H15 | 111.7° | 120.0° |
| N04 | C03 | C16 | 119.6° | 110.9° |
| N04 | C03 | C02 | 122.3° | 110.8° |
| N04 | C03 | H4 | 102.5° | 110.6° |
| C03 | N04 | H15 | 111.6° | 120.0° |
| C03 | C16 | C17 | 104.3° | 104.2° |
| C16 | C03 | C02 | 104.6° | 102.7° |
| C16 | C03 | H4 | 102.4° | 110.8° |
| C03 | C16 | H10 | 110.8° | 110.4° |
| C03 | C16 | H11 | 110.7° | 110.5° |
| C16 | C17 | C19 | 168.7° | 118.2° |
| C16 | C17 | C18 | 109.4° | 106.6° |
| C16 | C17 | H2 | 91.2° | 117.7° |
| C17 | C16 | H10 | 110.7° | 110.5° |
| C17 | C16 | H11 | 110.7° | 110.5° |
| C03 | C02 | C18 | 105.2° | 104.2° |
| C03 | C02 | O01 | 116.6° | 110.5° |
| C03 | C02 | H3 | 106.6° | 110.5° |
| C02 | C03 | H4 | 102.1° | 110.8° |
| C19 | C17 | C18 | 59.6° | 59.8° |
| C17 | C19 | C18 | 61.1° | 60.4° |
| C19 | C17 | H2 | 91.3° | 119.3° |
| C17 | C19 | H13 | 119.8° | 117.4° |
| C17 | C19 | H14 | 119.8° | 117.5° |
| C17 | C18 | C02 | 108.0° | 106.6° |
| C17 | C18 | C19 | 59.3° | 59.8° |
| C18 | C17 | H2 | 91.3° | 121.4° |
| C17 | C18 | H12 | 90.1° | 121.3° |
| C18 | C02 | O01 | 112.5° | 110.5° |
| C02 | C18 | C19 | 167.3° | 118.2° |
| C18 | C02 | H3 | 106.8° | 110.5° |
| C02 | C18 | H12 | 90.1° | 117.4° |
| O01 | C02 | H3 | 108.7° | 110.4° |
| C02 | O01 | H16 | 109.5° | 114.0° |
| C19 | C18 | H12 | 90.1° | 119.7° |
| C18 | C19 | H13 | 119.8° | 117.4° |
| C18 | C19 | H14 | 119.8° | 117.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 110.6° |
| H13 | C19 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H1 | 180.0° | 179.6° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | C11 | C12 | BR1 | 179.8° | 180.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.1° |
| C11 | C10 | C09 | H7 | 179.6° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C14 | 0.6° | 0.0° |
| C10 | C09 | C08 | O07 | 177.4° | 179.9° |
| C09 | C10 | C11 | H8 | 179.7° | 180.0° |
| C11 | C12 | BR1 | C14 | 178.9° | 179.9° |
| C11 | C12 | C14 | C08 | 2.0° | 0.0° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C14 | H9 | 177.9° | 179.9° |
| C09 | C08 | C14 | C12 | 1.8° | 0.0° |
| C09 | C08 | C14 | O07 | 176.2° | 179.9° |
| C09 | C08 | O07 | C06 | 120.4° | 0.1° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | C08 | C14 | H9 | 178.2° | 180.0° |
| BR1 | C12 | C14 | C08 | 179.1° | 179.9° |
| BR1 | C12 | C11 | H8 | 0.2° | 0.0° |
| BR1 | C12 | C14 | H9 | 0.9° | 0.0° |
| C12 | C14 | C08 | H9 | 180.0° | 179.9° |
| C12 | C14 | C08 | O07 | 178.1° | 180.0° |
| C14 | C12 | C11 | H8 | 179.2° | 180.0° |
| C14 | C08 | O07 | C06 | 63.5° | 180.0° |
| C14 | C08 | C09 | H7 | 179.4° | 180.0° |
| C08 | O07 | C06 | C05 | 179.7° | 180.0° |
| C08 | O07 | C06 | H5 | 57.4° | 60.0° |
| C08 | O07 | C06 | H6 | 58.0° | 60.0° |
| O07 | C08 | C09 | H7 | 2.6° | 0.0° |
| O07 | C08 | C14 | H9 | 1.9° | 0.1° |
| O07 | C06 | C05 | H5 | 122.3° | 120.0° |
| O07 | C06 | C05 | H6 | 122.3° | 119.9° |
| O07 | C06 | C05 | O15 | 61.9° | 0.1° |
| O07 | C06 | C05 | N04 | 123.4° | 180.0° |
| O07 | C06 | H5 | H6 | 112.2° | 120.0° |
| C06 | C05 | O15 | N04 | 174.9° | 179.9° |
| C06 | C05 | N04 | C03 | 179.7° | 180.0° |
| C05 | C06 | H5 | H6 | 112.2° | 120.0° |
| C06 | C05 | N04 | H15 | 0.3° | 0.1° |
| O15 | C05 | N04 | C03 | 5.0° | 0.1° |
| O15 | C05 | C06 | H5 | 175.9° | 120.0° |
| O15 | C05 | C06 | H6 | 60.5° | 120.0° |
| O15 | C05 | N04 | H15 | 175.0° | 180.0° |
| C05 | N04 | C03 | H15 | 180.0° | 179.9° |
| C05 | N04 | C03 | C16 | 39.0° | 91.6° |
| C05 | N04 | C03 | C02 | 95.6° | 155.0° |
| C05 | N04 | C03 | H4 | 151.2° | 31.7° |
| N04 | C05 | C06 | H5 | 1.1° | 59.9° |
| N04 | C05 | C06 | H6 | 114.3° | 60.1° |
| N04 | C03 | C16 | C02 | 141.5° | 118.4° |
| N04 | C03 | C16 | H4 | 112.3° | 123.3° |
| N04 | C03 | C16 | C17 | 170.0° | 156.3° |
| N04 | C03 | C02 | H4 | 113.4° | 123.2° |
| N04 | C03 | C02 | C18 | 167.8° | 156.4° |
| N04 | C03 | C02 | O01 | 42.4° | 37.7° |
| N04 | C03 | C02 | H3 | 79.1° | 84.8° |
| N04 | C03 | C16 | H10 | 50.9° | 85.0° |
| N04 | C03 | C16 | H11 | 70.8° | 37.7° |
| C03 | C16 | C17 | H10 | 119.2° | 118.6° |
| C03 | C16 | C17 | H11 | 119.2° | 118.7° |
| C16 | C03 | C02 | H4 | 106.4° | 118.3° |
| C03 | C16 | C17 | C19 | 30.9° | 87.8° |
| C03 | C16 | C17 | C18 | 19.8° | 23.6° |
| C16 | C03 | C02 | C18 | 27.6° | 37.9° |
| C16 | C03 | C02 | O01 | 97.8° | 80.8° |
| C03 | C16 | C17 | H2 | 72.0° | 116.8° |
| C16 | C03 | C02 | H3 | 140.7° | 156.7° |
| C03 | C16 | H10 | H11 | 122.4° | 122.6° |
| C16 | C03 | N04 | H15 | 141.0° | 88.4° |
| C17 | C16 | C03 | C02 | 28.5° | 37.9° |
| C16 | C17 | C19 | C18 | 12.2° | 93.6° |
| C16 | C17 | C19 | H2 | 102.9° | 155.0° |
| C16 | C17 | C18 | H2 | 91.7° | 138.6° |
| C16 | C17 | C18 | C02 | 2.4° | 0.0° |
| C17 | C16 | C03 | H4 | 77.6° | 80.4° |
| C17 | C16 | H10 | H11 | 122.4° | 122.7° |
| C16 | C17 | C18 | H12 | 92.5° | 138.1° |
| C16 | C17 | C19 | H13 | 97.6° | 13.9° |
| C16 | C17 | C19 | H14 | 121.9° | 158.8° |
| C03 | C02 | C18 | C17 | 15.6° | 23.6° |
| C03 | C02 | C18 | O01 | 127.9° | 118.7° |
| C03 | C02 | C18 | H3 | 113.1° | 118.8° |
| C03 | C02 | O01 | H3 | 120.4° | 122.6° |
| C03 | C02 | C18 | C19 | 16.1° | 87.8° |
| C02 | C03 | C16 | H10 | 90.6° | 156.6° |
| C02 | C03 | C16 | H11 | 147.7° | 80.7° |
| C03 | C02 | C18 | H12 | 74.5° | 116.4° |
| C02 | C03 | N04 | H15 | 84.4° | 25.0° |
| C03 | C02 | O01 | H16 | 180.0° | 65.2° |
| C19 | C17 | C18 | H2 | 90.8° | 108.0° |
| C17 | C19 | C18 | C02 | 0.6° | 93.6° |
| C17 | C19 | C18 | H13 | 109.8° | 107.6° |
| C17 | C19 | C18 | H14 | 109.7° | 107.6° |
| C19 | C17 | C16 | H10 | 88.3° | 153.5° |
| C19 | C17 | C16 | H11 | 150.1° | 30.8° |
| C19 | C17 | C18 | H12 | 90.0° | 108.5° |
| C17 | C19 | H13 | H14 | 144.1° | 145.5° |
| C17 | C18 | C02 | H12 | 90.1° | 140.0° |
| C17 | C18 | C02 | O01 | 112.3° | 95.1° |
| C17 | C18 | C02 | H3 | 128.6° | 142.4° |
| C18 | C17 | C16 | H10 | 99.4° | 142.3° |
| C18 | C17 | C16 | H11 | 139.0° | 95.0° |
| C18 | C02 | O01 | H3 | 118.0° | 122.6° |
| C02 | C18 | C19 | H12 | 90.6° | 155.2° |
| C02 | C18 | C17 | H2 | 89.4° | 138.6° |
| C18 | C02 | C03 | H4 | 78.8° | 80.4° |
| C02 | C18 | C19 | H13 | 109.2° | 13.9° |
| C02 | C18 | C19 | H14 | 110.3° | 158.8° |
| C18 | C02 | O01 | H16 | 58.4° | 180.0° |
| O01 | C02 | C18 | C19 | 111.8° | 30.9° |
| O01 | C02 | C03 | H4 | 155.9° | 160.9° |
| O01 | C02 | C18 | H12 | 157.6° | 124.9° |
| C19 | C18 | C02 | H3 | 129.1° | 153.4° |
| C18 | C19 | H13 | H14 | 144.2° | 145.5° |
| H1 | C10 | C09 | H7 | 0.4° | 0.4° |
| H1 | C10 | C11 | H8 | 0.3° | 0.3° |
| H2 | C17 | C16 | H10 | 168.8° | 1.9° |
| H2 | C17 | C16 | H11 | 47.1° | 124.6° |
| H2 | C17 | C18 | H12 | 0.7° | 0.6° |
| H2 | C17 | C19 | H13 | 159.5° | 141.1° |
| H2 | C17 | C19 | H14 | 19.0° | 3.7° |
| H3 | C02 | C03 | H4 | 34.3° | 38.3° |
| H3 | C02 | C18 | H12 | 38.5° | 2.4° |
| H3 | C02 | O01 | H16 | 59.5° | 57.4° |
| H4 | C03 | C16 | H10 | 163.2° | 38.3° |
| H4 | C03 | C16 | H11 | 41.6° | 160.9° |
| H4 | C03 | N04 | H15 | 28.8° | 148.2° |
| H12 | C18 | C19 | H13 | 160.2° | 141.3° |
| H12 | C18 | C19 | H14 | 19.7° | 3.5° |
